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ASINEX-ZINC00175326

 MMsINC code: MMs00084584
Type: Ionized
Formula: C10H7N2O3S-
SMILES:   s1c2cc(ccc2nc1NC(=O)C)C(=O)[O-]
InChI:   InChI=1/C10H8N2O3S/c1-5(13)11-10-12-7-3-2-6(9(14)15)4-8(7)16-10/h2-4H,1H3,(H,14,15)(H,11,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.8358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.243 g/mol  logS: -3.11103  SlogP: 0.6182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00547158  Sterimol/B1: 2.27789  Sterimol/B2: 2.4532  Sterimol/B3: 3.80741
  Sterimol/B4: 4.20241  Sterimol/L: 14.7538 
 
 Surface and Volume Properties
  Accessible surface: 419.981  Positive charged surface: 193.095  Negative charged surface: 226.886  Volume: 195.25
  Hydrophobic surface: 240.261  Hydrophilic surface: 179.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00084583
ASINEX-ZINC00175326